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Title: A molecular dynamics study of polymer/graphene interfacial systems

Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.
Authors:
;  [1]
  1. Department of Mathematics and Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece and Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-71110, Heraklion, Cret (Greece)
Publication Date:
OSTI Identifier:
22280331
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1599; Journal Issue: 1; Conference: 7. international conference on times of polymers (TOP) and composites, Ischia (Italy), 22-26 Jun 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; CARRIER MOBILITY; COMPARATIVE EVALUATIONS; COMPOSITE MATERIALS; COMPUTERIZED SIMULATION; DENSITY; GRAPHENE; METHACRYLIC ACID ESTERS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; POLYETHYLENES; POLYSTYRENE